logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC03876673

 MMsINC code: MMs00755334
Type: Neutral
Formula: C14H17Cl2N5O3S2
SMILES:   Clc1cc(NC(=O)NN2C(N(O)C(=O)NC)C(SC2=S)(C)C)ccc1Cl
InChI:   InChI=1/C14H17Cl2N5O3S2/c1-14(2)10(21(24)12(23)17-3)20(13(25)26-14)19-11(22)18-7-4-5-8(15)9(16)6-7/h4-6,10,24H,1-3H3,(H,17,23)(H2,18,19,22)/t10-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=98.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.36 g/mol  logS: -5.85924  SlogP: 3.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104683  Sterimol/B1: 3.18678  Sterimol/B2: 3.79221  Sterimol/B3: 5.51379
  Sterimol/B4: 7.74597  Sterimol/L: 15.9103 
 
 Surface and Volume Properties
  Accessible surface: 627.628  Positive charged surface: 289.223  Negative charged surface: 338.405  Volume: 350.625
  Hydrophobic surface: 397.423  Hydrophilic surface: 230.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.